Molecule

ID:67503

General Information
Structure
MolImage
Molecular Formula
C₇H₄BrNO₄
Molecular Mass
246.01496
Exact Mass
244.93236961
Charge
0
InChI
InChI=1S/C7H4BrNO4/c8-4-1-2-6(9(12)13)5(3-4)7(10)11/h1-3H,(H,10,11)
InChIKey
FNINYRSNPGPWEL-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)C(=O)O)[N+](=O)[O-]
Isomeric Smiles
C(=O)(c1c(ccc(c1)Br)[N+](=O)[O-])O
Calculated Properties
JChem
Acid pKa
1.5016979
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.0629203
LogD (pH = 7.4)
-1.188049
Log P
2.3395655
Molar Refractivity
47.2575
Polarizability
17.742456
Polar Surface Area
80.44
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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